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Compound Detail

CHEMBL2030555

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Nc1ncnc2c1c(-c1cnc3ccccc3c1)nn2CC1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030555
Phase Preclinical
Structure Type MOL
InChI Key JSONRPFPVGYCOB-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
2.62
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N7
MW 359.44
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.92

Activity Summary

IC50 8 meas. best 7.08
Ki 2 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.62 8.335 2.4 2
Unchecked
CHEMBL612545
 IC50 7.08 7.045 83.7 4
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 6.94 6.94 114.0 2
Toxoplasma gondii
CHEMBL612888
 IC50 5.17 5.145 6770.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.4 nM 8.62 Inhibition of Cryptosporidium parvum CDPK1 by nonradioactive Kinaseglo luciferas... 22369268
Unchecked Ki = 9.0 nM 8.05 Inhibition of N-terminal hexaHis-tagged Toxoplasma gondii CDPK1 expressed in Esc... 22369268
Unchecked IC50 = 83.7 nM 7.08 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 83.7 nM 7.08 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 83.7 nM 7.08 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 114.0 nM 6.94 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 114.0 nM 6.94 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 114.0 nM 6.94 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Toxoplasma gondii IC50 = 6770.0 nM 5.17 AntiToxoplasma gondii activity data 2-day killing assay: IC50 (uM), Experiment F -
Toxoplasma gondii IC50 = 7550.0 nM 5.12 AntiToxoplasma gondii activity data 2-day killing assay: IC50 (uM), Experiment G -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3832761 Toxoplasma gondii 6
22369268 10.1021/jm201725v Unchecked 2
22369268 10.1021/jm201725v Proto-oncogene tyrosine-protein kinase Src 1
22369268 10.1021/jm201725v Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL3832761 CHO 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1
- 10.6019/CHEMBL4513149 Candida albicans 1
- 10.6019/CHEMBL4513149 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513149 Escherichia coli 1
- 10.6019/CHEMBL4513149 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513149 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4513149 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513149 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine